CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50483 (14424)

Formula C₇H₈O₂

MW 124.14

InChIKey FUCUVXOXNOUYJN-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.3694

PSA 37.3

MR 36.1128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.24534

PM7_Total_Energy_ev -1557.35488

PM7_Electronic_Energy_ev -6394.13312

PM7_Dipole_Debye 2.60261

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 176.8

PM7_COSMO_Volue_cubic_ang 164.44

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.358

PM7_Electronigativity_ev 5.358

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.4405757430488975

OPENEYE_Name (2~{E},4~{E})-hepta-2,4,6-trienoic acid

SMILES C=CC=CC=CC(=O)O

Canonical_SMILES C=C/C=C/C=C/C(=O)O

InChI 1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:1,2,3,4,5,6,7,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;d7;s7;s1;s1;s2;s3;s4;s5;s6;s9;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;4,3.4641,0;5.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;5.75,3.0311,0;

Duplicates ChEBI50483;ChEBI50484;ChEBI50487

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	FUCUVXOXNOUYJN-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.3694
PSA	37.3
MR	36.1128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.24534
PM7_Total_Energy_ev	-1557.35488
PM7_Electronic_Energy_ev	-6394.13312
PM7_Dipole_Debye	2.60261
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	176.8
PM7_COSMO_Volue_cubic_ang	164.44
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.358
PM7_Electronigativity_ev	5.358
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.4405757430488975
OPENEYE_Name	(2~{E},4~{E})-hepta-2,4,6-trienoic acid
SMILES	C=CC=CC=CC(=O)O
Canonical_SMILES	C=C/C=C/C=C/C(=O)O
InChI	1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:1,2,3,4,5,6,7,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;d7;s7;s1;s1;s2;s3;s4;s5;s6;s9;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;4,3.4641,0;5.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;5.75,3.0311,0;
Duplicates	ChEBI50483;ChEBI50484;ChEBI50487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50483.sdf